Showing papers by "Roya Ahmadi published in 2022"
TL;DR: In this article , the effect of decorating Cu, Ag, and Au on the sensing performance of an aluminum phosphide nanosheet (AlPNS) in detecting the propylthiouracil (PTU) drug was investigated.
Abstract: B3LYP, M06-2X, and B97D density functionals are utilized for probing the effect of decorating Cu, Ag, and Au on the sensing performance of an aluminum phosphide nanosheet (AlPNS) in detecting the propylthiouracil (PTU) drug. We predict that the interaction of pure AlPNS with PTU is physisorption, and the sensing response (SR) of AlPNS is approximately 3.1. The adsorption energy of PTU changes from −5.1 to −18.7, −18.9, and −19.3 kcal/mol by decorating the Cu, Ag, and Au metals into the AlPNS, respectively. Also, the corresponding sensing response (SR) meaningfully rises to 53.4, 65.1, and 84.2. It indicates that by increasing the atomic number of metals, the sensitivity of metal decorated AlPNS (metal@AlPNS) is increased. Therefore, we found that Au-decorating much more increases the sensitivity of AlPNS toward PTU drug. The SR of metal@AlPNS slightly decreases in the water solvent. • Sensing response of AlP nanosheet to the propylthiouracil (PTU) drug is 3.1 at 298 K. • By Au decoration on AlP nanosheet, the sensing response increased to 84.2. • A short recovery time of 11.6 s was predicted for PTU desorption from the Au-decorated AlP surface.
3 citations
TL;DR: In this paper , the impact of the decoration of Sc upon the sensing performance of an XN nanotube (X = Al or Ga, and XNNT) in detecting sarin (SN) was examined.
1 citations
TL;DR: The ability of SCNT, as a sensing material, to construct thermal and electrochemical sensors for penicillin (G) determination was indicated and was an exothermic, spontaneous process.
Abstract: Background: This research intended to evaluate the adsorption of single-walled carbon nanotubes (SCNT) with penicillin (G) antibiotic agent at the B3LYP/6-31G (d) theoretical level. Methods: First, we optimized penicillin (G) antibiotic and SCNT structures using the Gaussian program. Next, ten complexes with negative binding energy and steady-state than other cases were calculated using the molecular docking method and its ranking algorithm. Then, graphene was used to perform molecular orbitals calculations for the most stable configurations. Finally, binding energy and thermodynamic parameters were calculated at 298 K and 1 atm. Results: According to the findings, the adsorption of penicillin (G) antibiotic on the surface of carbon nanotubes was an exothermic, spontaneous process. Conclusions: This study indicated the ability of SCNT, as a sensing material, to construct thermal and electrochemical sensors for penicillin (G) determination.